GSK-945237

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
GSK-945237
DrugBank Accession Number
DB15345
Background

GSK-945237 is under investigation in clinical trial NCT01039610 (A Single Center Four Part Study in Healthy Adult Subjects to Evaluate: the Safety, Tolerability and Pharmacokinetics of a Single Oral Dose and Repeat Escalating Oral Doses of GSK945237; the Effect of Linezolid on Hematology Safety Parameters; and the Effects of GSK945237 and Moxifloxacin on QTc.).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 451.502
Monoisotopic: 451.20196788
Chemical Formula
C24H26FN5O3
Synonyms
Not Available
External IDs
  • GSK945237

Pharmacology

Indication

Not Available

Reduce drug development failure rates
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
U9T63BZ3AS
CAS number
944406-54-6
InChI Key
SRICOHRDRMZREQ-MRXNPFEDSA-N
InChI
InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1
IUPAC Name
(3R)-3-({4-[({6H,7H-[1,4]dioxino[2,3-c]pyridazin-3-yl}methyl)amino]piperidin-1-yl}methyl)-5-fluoro-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12),9-tetraen-11-one
SMILES
FC1=C2[C@H](CN3CCC(CC3)NCC3=NN=C4OCCOC4=C3)CN3C2=C(C=C1)C=CC3=O

References

General References
Not Available
ChemSpider
58912312
BindingDB
50156545
ChEMBL
CHEMBL3793226
ZINC
ZINC000138115734
PDBe Ligand
6EJ
PDB Entries
5iwi / 5iwm / 5npp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableBacterial Infections / Healthy Volunteers (HV)1
1WithdrawnTreatmentBacterial Infections1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.12 mg/mLALOGPS
logP1.41ALOGPS
logP0.68Chemaxon
logS-3.6ALOGPS
pKa (Strongest Basic)8.39Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area79.82 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity123.17 m3·mol-1Chemaxon
Polarizability47.9 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000900000-a16defe322e0c252f541
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0010900000-c8b9ff86bc649e48b8e8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fdt-4474900000-5c2e561c7bb72334060c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-4000900000-3f0e7e99c7f7b12901f2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-1001900000-e59922d3d4294d57d115
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-2900500000-003d74828522f58d95ff
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 15:17 / Updated at June 12, 2020 16:53